ethyl 5-[(3S)-oxolane-3-carbonyl]-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate

C22H27N3O4 — CID 26215017

IUPACethyl 5-[(3S)-oxolane-3-carbonyl]-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1nn(CCc2ccccc2)c2c1CN(C(=O)[C@H]1CCOC1)CC2
InChIInChI=1S/C22H27N3O4/c1-2-29-22(27)20-18-14-24(21(26)17-10-13-28-15-17)11-9-19(18)25(23-20)12-8-16-6-4-3-5-7-16/h3-7,17H,2,8-15H2,1H3/t17-/m0/s1
InChIKeyDSHQIYOQGJQINS-KRWDZBQOSA-N
MW397.48 g/mol
LogP2.22
Rot. Bonds6

About ethyl 5-[(3S)-oxolane-3-carbonyl]-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate

ethyl 5-[(3S)-oxolane-3-carbonyl]-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate (PubChem CID 26215017) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is ethyl 5-[(3S)-oxolane-3-carbonyl]-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(3S)-oxolane-3-carbonyl]-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
PubChem CID26215017
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Nameethyl 5-[(3S)-oxolane-3-carbonyl]-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1nn(CCc2ccccc2)c2c1CN(C(=O)[C@H]1CCOC1)CC2
InChIInChI=1S/C22H27N3O4/c1-2-29-22(27)20-18-14-24(21(26)17-10-13-28-15-17)11-9-19(18)25(23-20)12-8-16-6-4-3-5-7-16/h3-7,17H,2,8-15H2,1H3/t17-/m0/s1
InChIKeyDSHQIYOQGJQINS-KRWDZBQOSA-N
XLogP2.22
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(3S)-oxolane-3-carbonyl]-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[(3S)-oxolane-3-carbonyl]-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate (CID 26215017) is ethyl 5-[(3S)-oxolane-3-carbonyl]-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[(3S)-oxolane-3-carbonyl]-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[(3S)-oxolane-3-carbonyl]-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate is CCOC(=O)c1nn(CCc2ccccc2)c2c1CN(C(=O)[C@H]1CCOC1)CC2.
What is the InChIKey of ethyl 5-[(3S)-oxolane-3-carbonyl]-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate?
The InChIKey is DSHQIYOQGJQINS-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-2-29-22(27)20-18-14-24(21(26)17-10-13-28-15-17)11-9-19(18)25(23-20)12-8-16-6-4-3-5-7-16/h3-7,17H,2,8-15H2,1H3/t17-/m0/s1.
What are the key properties of ethyl 5-[(3S)-oxolane-3-carbonyl]-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate?
ethyl 5-[(3S)-oxolane-3-carbonyl]-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate has a molecular weight of 397.48 g/mol, XLogP of 2.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(3S)-oxolane-3-carbonyl]-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 26215017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).